5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine

C10H6Cl3FN4 — CID 114049905

IUPAC5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cc(Cl)c(F)c(Cl)c2)c1Cl
InChIInChI=1S/C10H6Cl3FN4/c11-5-1-4(2-6(12)8(5)14)18-10-7(13)9(15)16-3-17-10/h1-3H,(H3,15,16,17,18)
InChIKeyZBUMUQLOUFYMBZ-UHFFFAOYSA-N
MW307.54 g/mol
LogP3.90
Rot. Bonds2

About 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine

5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine (PubChem CID 114049905) has the molecular formula C10H6Cl3FN4 and a molecular weight of 307.54 g/mol. Its IUPAC name is 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine
PubChem CID114049905
Molecular FormulaC10H6Cl3FN4
Molecular Weight307.54 g/mol
Exact Mass305.96
IUPAC Name5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cc(Cl)c(F)c(Cl)c2)c1Cl
InChIInChI=1S/C10H6Cl3FN4/c11-5-1-4(2-6(12)8(5)14)18-10-7(13)9(15)16-3-17-10/h1-3H,(H3,15,16,17,18)
InChIKeyZBUMUQLOUFYMBZ-UHFFFAOYSA-N
XLogP3.90
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine (CID 114049905) is 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine is Nc1ncnc(Nc2cc(Cl)c(F)c(Cl)c2)c1Cl.
What is the InChIKey of 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is ZBUMUQLOUFYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3FN4/c11-5-1-4(2-6(12)8(5)14)18-10-7(13)9(15)16-3-17-10/h1-3H,(H3,15,16,17,18).
What are the key properties of 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine?
5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 307.54 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(3,5-dichloro-4-fluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114049905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).